N-({1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 624621
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H24ClN3O/c1-12-15-6-3-7-16(19)18(15)21-17(12)11-22-8-4-5-14(10-22)9-20-13(2)23/h3,6-7,14,21H,4-5,8-11H2,1-2H3,(H,20,23)
• InChIKey: LOUVXBCRSZLADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.35261
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.09269865
• LogD (pH = 7.4): 1.8593433
• Log P: 2.5830536
• 摩尔折射率: 94.9555 cm^3
• 极化性: 37.75759 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.95
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4